Research workbench
Crystal structure of mycobacterium tuberculosis pantothenate synthetase at 1.8 ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
Analyse Crystal structure of mycobacterium tuberculosis pantothenate synthetase at 1.8… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3IMG
- Type
- protein
- Length
- 560 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate synthetase
- EC
- 6.3.2.1
- UniProt
- P0A5R0
- Ligands
- BZ2, BZ3, SO4
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 288 | 41% helix, 22% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 272 | 42% helix, 25% strand | P0A5R0 |
Ligands and binding sites
- BZ2 · 1-benzofuran-2-carboxylic acid · ligand · 2 copies · chains A, B
- BZ3 · 5-methoxy-1H-indole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- EOH · Ethanol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.84 | 0.91 | 67 | BZ2, BZ3, SO4 |
| 2 | 445 | 0.78 | 0.86 | 50 | BZ2, BZ3, SO4 |
| 3 | 367 | 0.65 | 0.80 | 30 | empty |
| 4 | 61 | 0.33 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1207 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3IMG · Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0A5R0
- Elsewhere: RCSB PDB 3IMG · PDBe 3IMG · UniProt P0A5R0
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